6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

C14H15ClO4S — CID 22118379

IUPAC6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCC(=O)c1cc(Cl)c2c(c1C)C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C14H15ClO4S/c1-7-9(8(2)16)5-10(15)12-11(7)13(17)14(3,4)6-20(12,18)19/h5H,6H2,1-4H3
InChIKeyFOSNELKRDKHTAB-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.85
Rot. Bonds1

About 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (PubChem CID 22118379) has the molecular formula C14H15ClO4S and a molecular weight of 314.79 g/mol. Its IUPAC name is 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.

Molecular Properties

Compound Name6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
PubChem CID22118379
Molecular FormulaC14H15ClO4S
Molecular Weight314.79 g/mol
Exact Mass314.04
IUPAC Name6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCC(=O)c1cc(Cl)c2c(c1C)C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C14H15ClO4S/c1-7-9(8(2)16)5-10(15)12-11(7)13(17)14(3,4)6-20(12,18)19/h5H,6H2,1-4H3
InChIKeyFOSNELKRDKHTAB-UHFFFAOYSA-N
XLogP2.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The IUPAC name of 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (CID 22118379) is 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.
What is the SMILES notation for 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The canonical SMILES for 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is CC(=O)c1cc(Cl)c2c(c1C)C(=O)C(C)(C)CS2(=O)=O.
What is the InChIKey of 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The InChIKey is FOSNELKRDKHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4S/c1-7-9(8(2)16)5-10(15)12-11(7)13(17)14(3,4)6-20(12,18)19/h5H,6H2,1-4H3.
What are the key properties of 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one has a molecular weight of 314.79 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-8-chloro-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is sourced from PubChem (CID 22118379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).